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CHEMDIV-ZINC06918101

 MMsINC code: MMs01062176
Type: Neutral
Formula: C20H21N3O3S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)C(=O)NC(C)c1ccccc1)CS(=O)(=O)C2
InChI:   InChI=1/C20H21N3O3S2/c1-13(14-5-3-2-4-6-14)21-19(24)15-7-9-16(10-8-15)22-20-23-17-11-28(25,26)12-18(17)27-20/h2-10,13,17-18H,11-12H2,1H3,(H,21,24)(H,22,23)/t13-,17+,18+/m1/s1

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Potential Energy
Epot(MMFF94)=88.9201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.538 g/mol  logS: -5.37967  SlogP: 2.9534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499236  Sterimol/B1: 1.969  Sterimol/B2: 4.9516  Sterimol/B3: 5.38082
  Sterimol/B4: 5.86482  Sterimol/L: 19.4384 
 
 Surface and Volume Properties
  Accessible surface: 669.309  Positive charged surface: 361.46  Negative charged surface: 307.849  Volume: 371
  Hydrophobic surface: 468.944  Hydrophilic surface: 200.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.