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TIMTEC-ZINC03037950

 MMsINC code: MMs03947577
Type: Neutral
Formula: C18H20N5O2S2+
SMILES:   s1c2c(nc1Sc1[n+](c3c([nH]1)N(C)C(=O)NC3=O)CCC(C)C)cccc2
InChI:   InChI=1/C18H19N5O2S2/c1-10(2)8-9-23-13-14(22(3)16(25)21-15(13)24)20-17(23)27-18-19-11-6-4-5-7-12(11)26-18/h4-7,10H,8-9H2,1-3H3,(H,21,24,25)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.1214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.523 g/mol  logS: -7.0632  SlogP: 3.6752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142714  Sterimol/B1: 2.52763  Sterimol/B2: 3.28872  Sterimol/B3: 5.79412
  Sterimol/B4: 10.554  Sterimol/L: 14.7249 
 
 Surface and Volume Properties
  Accessible surface: 631.742  Positive charged surface: 396.785  Negative charged surface: 234.957  Volume: 357.5
  Hydrophobic surface: 429.138  Hydrophilic surface: 202.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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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Ions/Tautomers related molecules: no related molecules available.