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ASINEX-ZINC00921605

 MMsINC code: MMs00221424
Type: Neutral
Formula: C27H30N4O4S
SMILES:   s1ccc(C)c1C(N(C(=O)c1nccnc1)c1ccc(cc1)C(OCC)=O)C(=O)NC1CCCCC
1
InChI:   InChI=1/C27H30N4O4S/c1-3-35-27(34)19-9-11-21(12-10-19)31(26(33)22-17-28-14-15-29-22)23(24-18(2)13-16-36-24)25(32)30-20-7-5-4-6-8-20/h9-17,20,23H,3-8H2,1-2H3,(H,30,32)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.627 g/mol  logS: -4.97321  SlogP: 4.95572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198909  Sterimol/B1: 2.26076  Sterimol/B2: 4.88227  Sterimol/B3: 6.97798
  Sterimol/B4: 10.4313  Sterimol/L: 19.1334 
 
 Surface and Volume Properties
  Accessible surface: 801.58  Positive charged surface: 567.404  Negative charged surface: 234.176  Volume: 479
  Hydrophobic surface: 699.78  Hydrophilic surface: 101.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.