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IBS-ZINC01415190

 MMsINC code: MMs01767652
Type: Neutral
Formula: C20H14N2O3S
SMILES:   s1ccnc1N1C(C(C(=O)c2ccccc2)C(=O)C1=O)c1ccccc1
InChI:   InChI=1/C20H14N2O3S/c23-17(14-9-5-2-6-10-14)15-16(13-7-3-1-4-8-13)22(19(25)18(15)24)20-21-11-12-26-20/h1-12,15-16H/t15-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=75.3083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.409 g/mol  logS: -5.05617  SlogP: 3.3947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131599  Sterimol/B1: 2.4838  Sterimol/B2: 3.6985  Sterimol/B3: 3.86301
  Sterimol/B4: 8.23722  Sterimol/L: 15.9394 
 
 Surface and Volume Properties
  Accessible surface: 578.11  Positive charged surface: 289.225  Negative charged surface: 288.886  Volume: 325.375
  Hydrophobic surface: 466.886  Hydrophilic surface: 111.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01767653
IBS-ZINC01415190


MMs01767654
IBS-ZINC01415190


MMs01767655
IBS-ZINC01415190


MMs01767656
IBS-ZINC01415190