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CHEMDIV-ZINC05108456

 MMsINC code: MMs00989678
Type: Neutral
Formula: C21H22N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3C)C(CC)C(=O)NCCc2ccccc2)cc1
InChI:   InChI=1/C21H22N4O2S/c1-3-16(20(26)22-11-9-15-7-5-4-6-8-15)25-21(27)18-13-19-17(10-12-28-19)24(18)14(2)23-25/h4-8,10,12-13,16H,3,9,11H2,1-2H3,(H,22,26)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=99.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.499 g/mol  logS: -4.66552  SlogP: 3.47757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082901  Sterimol/B1: 2.12056  Sterimol/B2: 3.3102  Sterimol/B3: 5.51456
  Sterimol/B4: 7.99902  Sterimol/L: 19.5446 
 
 Surface and Volume Properties
  Accessible surface: 671.21  Positive charged surface: 368.7  Negative charged surface: 302.51  Volume: 374.875
  Hydrophobic surface: 570.834  Hydrophilic surface: 100.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.