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CHEMDIV-ZINC04778493

 MMsINC code: MMs00953177
Type: Neutral
Formula: C20H31N3O4S
SMILES:   s1cc(nc1NC(=O)C(NC(=O)C1CCC(CC1)C)C(C)C)CC(OCC)=O
InChI:   InChI=1/C20H31N3O4S/c1-5-27-16(24)10-15-11-28-20(21-15)23-19(26)17(12(2)3)22-18(25)14-8-6-13(4)7-9-14/h11-14,17H,5-10H2,1-4H3,(H,22,25)(H,21,23,26)/t13-,14+,17-/m0/s1

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Potential Energy
Epot(MMFF94)=71.7804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.551 g/mol  logS: -5.25473  SlogP: 3.15427  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0631877  Sterimol/B1: 2.36188  Sterimol/B2: 4.14179  Sterimol/B3: 5.39476
  Sterimol/B4: 6.96689  Sterimol/L: 20.989 
 
 Surface and Volume Properties
  Accessible surface: 699.51  Positive charged surface: 483.016  Negative charged surface: 216.494  Volume: 393.25
  Hydrophobic surface: 513.594  Hydrophilic surface: 185.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.