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CHEMDIV-ZINC03911177

 MMsINC code: MMs00920808
Type: Neutral
Formula: C16H21N3O3S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)C(=O)NC(CC)C)CS(=O)(=O)C2
InChI:   InChI=1/C16H21N3O3S2/c1-3-10(2)17-15(20)11-4-6-12(7-5-11)18-16-19-13-8-24(21,22)9-14(13)23-16/h4-7,10,13-14H,3,8-9H2,1-2H3,(H,17,20)(H,18,19)/t10-,13-,14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.494 g/mol  logS: -4.14075  SlogP: 1.8952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380021  Sterimol/B1: 2.4591  Sterimol/B2: 2.552  Sterimol/B3: 4.39068
  Sterimol/B4: 7.74686  Sterimol/L: 18.0068 
 
 Surface and Volume Properties
  Accessible surface: 612.335  Positive charged surface: 355.717  Negative charged surface: 256.617  Volume: 326.25
  Hydrophobic surface: 390.355  Hydrophilic surface: 221.98
 
 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.