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ASINEX-ZINC03902128

 MMsINC code: MMs00293694
Type: Ionized
Formula: C15H22N3O2S2+
SMILES:   s1c2c(CC[NH+](C2)C)c(C(OCC)=O)c1NC(=S)NCC=C
InChI:   InChI=1/C15H21N3O2S2/c1-4-7-16-15(21)17-13-12(14(19)20-5-2)10-6-8-18(3)9-11(10)22-13/h4H,1,5-9H2,2-3H3,(H2,16,17,21)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.4571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.492 g/mol  logS: -3.99886  SlogP: 1.23437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326447  Sterimol/B1: 2.1875  Sterimol/B2: 2.5229  Sterimol/B3: 3.69894
  Sterimol/B4: 10.3665  Sterimol/L: 17.522 
 
 Surface and Volume Properties
  Accessible surface: 608.31  Positive charged surface: 427.351  Negative charged surface: 180.958  Volume: 322.25
  Hydrophobic surface: 383.606  Hydrophilic surface: 224.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00293693
ASINEX-ZINC03902128