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CHEMDIV-ZINC06802808

 MMsINC code: MMs01029903
Type: Neutral
Formula: C18H26N4O2S
SMILES:   S1CC(=O)N(c2c1nc(cc2C)C)CC(=O)NCC1N(CCC1)CC
InChI:   InChI=1/C18H26N4O2S/c1-4-21-7-5-6-14(21)9-19-15(23)10-22-16(24)11-25-18-17(22)12(2)8-13(3)20-18/h8,14H,4-7,9-11H2,1-3H3,(H,19,23)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=118.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.498 g/mol  logS: -3.12825  SlogP: 1.73764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164867  Sterimol/B1: 2.47954  Sterimol/B2: 5.00496  Sterimol/B3: 5.44929
  Sterimol/B4: 6.40141  Sterimol/L: 15.1008 
 
 Surface and Volume Properties
  Accessible surface: 626.645  Positive charged surface: 433.628  Negative charged surface: 193.017  Volume: 349.5
  Hydrophobic surface: 482.992  Hydrophilic surface: 143.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01029904
CHEMDIV-ZINC06802808