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CHEMBRIDGE-ZINC00943879

 MMsINC code: MMs00646699
Type: Neutral
Formula: C17H18N4O3S
SMILES:   s1c(nnc1NC(=O)C(N1C(=O)c2c(cccc2)C1=O)C(C)C)CC
InChI:   InChI=1/C17H18N4O3S/c1-4-12-19-20-17(25-12)18-14(22)13(9(2)3)21-15(23)10-7-5-6-8-11(10)16(21)24/h5-9,13H,4H2,1-3H3,(H,18,20,22)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=64.0436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.422 g/mol  logS: -4.79418  SlogP: 2.35977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702769  Sterimol/B1: 3.24275  Sterimol/B2: 3.50609  Sterimol/B3: 4.90454
  Sterimol/B4: 6.66764  Sterimol/L: 17.7535 
 
 Surface and Volume Properties
  Accessible surface: 593.289  Positive charged surface: 327.307  Negative charged surface: 265.982  Volume: 324
  Hydrophobic surface: 406.488  Hydrophilic surface: 186.801
 
 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.