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CHEMDIV-ZINC04716020

 MMsINC code: MMs00944040
Type: Neutral
Formula: C18H24N4O4S
SMILES:   s1c2N=CN(CC(=O)N3CCOCC3)C(=O)c2c(C)c1C(=O)NC(CC)C
InChI:   InChI=1/C18H24N4O4S/c1-4-11(2)20-16(24)15-12(3)14-17(27-15)19-10-22(18(14)25)9-13(23)21-5-7-26-8-6-21/h10-11H,4-9H2,1-3H3,(H,20,24)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=63.0894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.48 g/mol  logS: -3.62052  SlogP: 1.55922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058629  Sterimol/B1: 2.31621  Sterimol/B2: 2.88298  Sterimol/B3: 5.43871
  Sterimol/B4: 6.09021  Sterimol/L: 19.254 
 
 Surface and Volume Properties
  Accessible surface: 651.295  Positive charged surface: 453.619  Negative charged surface: 197.676  Volume: 360
  Hydrophobic surface: 483.402  Hydrophilic surface: 167.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.