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OTAVA-ZINC05374015

 MMsINC code: MMs02594172
Type: Ionized
Formula: C14H14N3O4S2-
SMILES:   S1\C(=C\c2ccn(c2)C)\C(=O)N(C(CCC(=O)N)C(=O)[O-])C1=S
InChI:   InChI=1/C14H15N3O4S2/c1-16-5-4-8(7-16)6-10-12(19)17(14(22)23-10)9(13(20)21)2-3-11(15)18/h4-7,9H,2-3H2,1H3,(H2,15,18)(H,20,21)/p-1/b10-6+/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=26.3435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.415 g/mol  logS: -3.19372  SlogP: -0.0305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105673  Sterimol/B1: 3.72369  Sterimol/B2: 4.53235  Sterimol/B3: 4.83731
  Sterimol/B4: 6.18889  Sterimol/L: 14.8561 
 
 Surface and Volume Properties
  Accessible surface: 565.878  Positive charged surface: 285.876  Negative charged surface: 280.002  Volume: 301.25
  Hydrophobic surface: 226.806  Hydrophilic surface: 339.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02594171
OTAVA-ZINC05374015