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CHEMDIV-ZINC06866873

 MMsINC code: MMs01048708
Type: Neutral
Formula: C17H20N4O4S2
SMILES:   s1ccnc1NC(=O)CN(S(=O)(=O)c1cc2CC(N(c2cc1)C(=O)C)C)C
InChI:   InChI=1/C17H20N4O4S2/c1-11-8-13-9-14(4-5-15(13)21(11)12(2)22)27(24,25)20(3)10-16(23)19-17-18-6-7-26-17/h4-7,9,11H,8,10H2,1-3H3,(H,18,19,23)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=76.4435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.503 g/mol  logS: -3.38078  SlogP: 1.69977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130052  Sterimol/B1: 3.7531  Sterimol/B2: 4.02027  Sterimol/B3: 6.0094
  Sterimol/B4: 7.40078  Sterimol/L: 14.1127 
 
 Surface and Volume Properties
  Accessible surface: 589.699  Positive charged surface: 376.663  Negative charged surface: 213.036  Volume: 355.375
  Hydrophobic surface: 417.987  Hydrophilic surface: 171.712
 
 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.