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CHEMDIV-ZINC06918924

 MMsINC code: MMs01062587
Type: Neutral
Formula: C20H22N4O3S
SMILES:   S(CC(=O)NCc1occc1)c1nc(NCC2OCCC2)c2c(n1)cccc2
InChI:   InChI=1/C20H22N4O3S/c25-18(21-11-14-5-3-9-26-14)13-28-20-23-17-8-2-1-7-16(17)19(24-20)22-12-15-6-4-10-27-15/h1-3,5,7-9,15H,4,6,10-13H2,(H,21,25)(H,22,23,24)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.487 g/mol  logS: -6.25234  SlogP: 3.4886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179132  Sterimol/B1: 2.71173  Sterimol/B2: 3.35163  Sterimol/B3: 3.43552
  Sterimol/B4: 9.07562  Sterimol/L: 21.3642 
 
 Surface and Volume Properties
  Accessible surface: 714.308  Positive charged surface: 446.707  Negative charged surface: 262.065  Volume: 371.5
  Hydrophobic surface: 554.31  Hydrophilic surface: 159.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.