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CHEMDIV-ZINC06738999

 MMsINC code: MMs01007383
Type: Neutral
Formula: C20H21N3O3S2
SMILES:   S1C2C(N=C1Nc1cc(ccc1)C(=O)NC(C)c1ccccc1)CS(=O)(=O)C2
InChI:   InChI=1/C20H21N3O3S2/c1-13(14-6-3-2-4-7-14)21-19(24)15-8-5-9-16(10-15)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-/m0/s1

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Potential Energy
Epot(MMFF94)=82.5118 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: 0.0670751  Sterimol/B1: 2.13342  Sterimol/B2: 4.302  Sterimol/B3: 6.19307
  Sterimol/B4: 6.46643  Sterimol/L: 18.5582 
 
 Surface and Volume Properties
  Accessible surface: 665.006  Positive charged surface: 362.955  Negative charged surface: 302.052  Volume: 367.25
  Hydrophobic surface: 474.43  Hydrophilic surface: 190.576
 
 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.