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IFLAB-ZINC04941812

 MMsINC code: MMs02068964
Type: Neutral
Formula: C18H20ClN5O2S
SMILES:   Clc1cc(-n2nc3c(CSC3)c2NC(=O)C(=O)N2CCN(CC2)C)ccc1
InChI:   InChI=1/C18H20ClN5O2S/c1-22-5-7-23(8-6-22)18(26)17(25)20-16-14-10-27-11-15(14)21-24(16)13-4-2-3-12(19)9-13/h2-4,9H,5-8,10-11H2,1H3,(H,20,25)

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Potential Energy
Epot(MMFF94)=171.753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.91 g/mol  logS: -4.1405  SlogP: 2.5178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905286  Sterimol/B1: 2.44192  Sterimol/B2: 5.23646  Sterimol/B3: 5.96449
  Sterimol/B4: 7.3098  Sterimol/L: 15.5961 
 
 Surface and Volume Properties
  Accessible surface: 637.318  Positive charged surface: 396.724  Negative charged surface: 240.594  Volume: 357.375
  Hydrophobic surface: 506.892  Hydrophilic surface: 130.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs02068965
IFLAB-ZINC04941812