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CHEMDIV-ZINC06749516

 MMsINC code: MMs01012225
Type: Neutral
Formula: C22H23N5O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3)CC(=O)N2CCN(CC2)c2ccccc2)cc1CC
InChI:   InChI=1/C22H23N5O2S/c1-2-17-12-18-20(30-17)13-19-22(29)27(23-15-26(18)19)14-21(28)25-10-8-24(9-11-25)16-6-4-3-5-7-16/h3-7,12-13,15H,2,8-11,14H2,1H3

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Potential Energy
Epot(MMFF94)=165.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.525 g/mol  logS: -4.47585  SlogP: 2.86117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342463  Sterimol/B1: 2.73322  Sterimol/B2: 3.56299  Sterimol/B3: 3.68302
  Sterimol/B4: 6.66404  Sterimol/L: 22.2826 
 
 Surface and Volume Properties
  Accessible surface: 694.822  Positive charged surface: 441.104  Negative charged surface: 253.719  Volume: 392.875
  Hydrophobic surface: 549.24  Hydrophilic surface: 145.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.