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CHEMBRIDGE-ZINC02995303

 MMsINC code: MMs00748231
Type: Tautomer
Formula: C13H22N4S
SMILES:   S=C(NC1CCCCC1)NCCCn1ccnc1
InChI:   InChI=1/C13H22N4S/c18-13(16-12-5-2-1-3-6-12)15-7-4-9-17-10-8-14-11-17/h8,10-12H,1-7,9H2,(H2,15,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.4165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.413 g/mol  logS: -2.78645  SlogP: 2.3364  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0426261  Sterimol/B1: 2.23188  Sterimol/B2: 3.79595  Sterimol/B3: 3.8136
  Sterimol/B4: 5.236  Sterimol/L: 17.8611 
 
 Surface and Volume Properties
  Accessible surface: 531.148  Positive charged surface: 407.808  Negative charged surface: 123.341  Volume: 271.875
  Hydrophobic surface: 407.038  Hydrophilic surface: 124.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00748230
CHEMBRIDGE-ZINC02995303