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ENAMINE-ZINC03268780

 MMsINC code: MMs01341226
Type: Tautomer
Formula: C16H19N3O3S2
SMILES:   s1c2N=C(S\C(=C(\O)/C)\C(=O)NC)N(CC=C)C(=O)c2cc1CC
InChI:   InChI=1/C16H19N3O3S2/c1-5-7-19-15(22)11-8-10(6-2)23-14(11)18-16(19)24-12(9(3)20)13(21)17-4/h5,8,20H,1,6-7H2,2-4H3,(H,17,21)/b12-9-

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Potential Energy
Epot(MMFF94)=38.5807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.478 g/mol  logS: -4.53508  SlogP: 3.20847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146026  Sterimol/B1: 3.4372  Sterimol/B2: 3.49906  Sterimol/B3: 4.42727
  Sterimol/B4: 9.46572  Sterimol/L: 14.8082 
 
 Surface and Volume Properties
  Accessible surface: 592.551  Positive charged surface: 361.59  Negative charged surface: 230.961  Volume: 330.625
  Hydrophobic surface: 391.377  Hydrophilic surface: 201.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs01341224
ENAMINE-ZINC03268780