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PUBCHEM-ZINC04223571

 MMsINC code: MMs03102988
Type: Ionized
Formula: C20H22N3O3S2+
SMILES:   s1c2c(CC[NH+](C2)C(C)C)c(C(OC)=O)c1NC(=O)c1sc2c(n1)cccc2
InChI:   InChI=1/C20H21N3O3S2/c1-11(2)23-9-8-12-15(10-23)28-18(16(12)20(25)26-3)22-17(24)19-21-13-6-4-5-7-14(13)27-19/h4-7,11H,8-10H2,1-3H3,(H,22,24)/p+1

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Potential Energy
Epot(MMFF94)=65.9702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.546 g/mol  logS: -5.05681  SlogP: 3.01247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02196  Sterimol/B1: 2.46859  Sterimol/B2: 2.8618  Sterimol/B3: 4.69497
  Sterimol/B4: 8.78965  Sterimol/L: 19.9205 
 
 Surface and Volume Properties
  Accessible surface: 670.493  Positive charged surface: 434.158  Negative charged surface: 236.335  Volume: 377.25
  Hydrophobic surface: 520.338  Hydrophilic surface: 150.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs03102987
PUBCHEM-ZINC04223571