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ASINEX-ZINC04130359

 MMsINC code: MMs00307575
Type: Neutral
Formula: C21H25N5O2S
SMILES:   S(CC(=O)NC1CCCCC1C)c1nnc(n1Cc1occc1)-c1ccncc1
InChI:   InChI=1/C21H25N5O2S/c1-15-5-2-3-7-18(15)23-19(27)14-29-21-25-24-20(16-8-10-22-11-9-16)26(21)13-17-6-4-12-28-17/h4,6,8-12,15,18H,2-3,5,7,13-14H2,1H3,(H,23,27)/t15-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.53 g/mol  logS: -6.293  SlogP: 4.0348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518224  Sterimol/B1: 2.26561  Sterimol/B2: 5.34527  Sterimol/B3: 5.98496
  Sterimol/B4: 6.55611  Sterimol/L: 19.9057 
 
 Surface and Volume Properties
  Accessible surface: 687.837  Positive charged surface: 449.829  Negative charged surface: 238.008  Volume: 390.125
  Hydrophobic surface: 539.09  Hydrophilic surface: 148.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.