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CHEMDIV-ZINC06948029

 MMsINC code: MMs01067837
Type: Neutral
Formula: C20H26N4O3S
SMILES:   s1c2CCCCc2c2c1N=CN(CC(=O)NCC(=O)N1CC(CCC1)C)C2=O
InChI:   InChI=1/C20H26N4O3S/c1-13-5-4-8-23(10-13)17(26)9-21-16(25)11-24-12-22-19-18(20(24)27)14-6-2-3-7-15(14)28-19/h12-13H,2-11H2,1H3,(H,21,25)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=51.2166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.519 g/mol  logS: -4.23063  SlogP: 2.11714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420602  Sterimol/B1: 2.45739  Sterimol/B2: 3.93021  Sterimol/B3: 5.0073
  Sterimol/B4: 6.06828  Sterimol/L: 20.2971 
 
 Surface and Volume Properties
  Accessible surface: 672.238  Positive charged surface: 486.029  Negative charged surface: 186.208  Volume: 375.625
  Hydrophobic surface: 508.259  Hydrophilic surface: 163.979
 
 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: no related molecules available.