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CHEMDIV-ZINC02908402

 MMsINC code: MMs00889008
Type: Neutral
Formula: C17H21N5O3S
SMILES:   s1c(nnc1NC(=O)Nc1ccccc1C(OC)=O)N1CCCCC1C
InChI:   InChI=1/C17H21N5O3S/c1-11-7-5-6-10-22(11)17-21-20-16(26-17)19-15(24)18-13-9-4-3-8-12(13)14(23)25-2/h3-4,8-9,11H,5-7,10H2,1-2H3,(H2,18,19,20,24)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=99.9516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.453 g/mol  logS: -5.1825  SlogP: 3.3475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472535  Sterimol/B1: 2.00863  Sterimol/B2: 4.98601  Sterimol/B3: 5.65781
  Sterimol/B4: 6.11183  Sterimol/L: 19.0786 
 
 Surface and Volume Properties
  Accessible surface: 638.627  Positive charged surface: 431.832  Negative charged surface: 206.795  Volume: 342.5
  Hydrophobic surface: 490.322  Hydrophilic surface: 148.305
 
 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.