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CHEMBRIDGE-ZINC00987406

 MMsINC code: MMs00649949
Type: Neutral
Formula: C22H25N5O2S
SMILES:   S(CC(=O)NC(C)c1ccccc1)c1nnc(n1C)CNC(=O)c1ccc(cc1)C
InChI:   InChI=1/C22H25N5O2S/c1-15-9-11-18(12-10-15)21(29)23-13-19-25-26-22(27(19)3)30-14-20(28)24-16(2)17-7-5-4-6-8-17/h4-12,16H,13-14H2,1-3H3,(H,23,29)(H,24,28)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=66.0577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.541 g/mol  logS: -5.98798  SlogP: 3.74412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337348  Sterimol/B1: 2.13259  Sterimol/B2: 2.86496  Sterimol/B3: 5.0232
  Sterimol/B4: 8.26063  Sterimol/L: 22.0438 
 
 Surface and Volume Properties
  Accessible surface: 757.975  Positive charged surface: 451.297  Negative charged surface: 306.678  Volume: 409.25
  Hydrophobic surface: 580.473  Hydrophilic surface: 177.502
 
 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.