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IBS-ZINC04981083

 MMsINC code: MMs01910037
Type: Tautomer
Formula: C20H24N4O3S
SMILES:   s1c(C(=O)C2C(N(CCCN(C)C)C(=O)C2=O)c2cccnc2)c(nc1C)C
InChI:   InChI=1/C20H24N4O3S/c1-12-19(28-13(2)22-12)17(25)15-16(14-7-5-8-21-11-14)24(20(27)18(15)26)10-6-9-23(3)4/h5,7-8,11,15-16H,6,9-10H2,1-4H3/t15-,16+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.503 g/mol  logS: -1.93069  SlogP: 2.15364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117403  Sterimol/B1: 2.28862  Sterimol/B2: 3.33388  Sterimol/B3: 6.41816
  Sterimol/B4: 10.3543  Sterimol/L: 18.051 
 
 Surface and Volume Properties
  Accessible surface: 677.957  Positive charged surface: 461.139  Negative charged surface: 216.818  Volume: 377.5
  Hydrophobic surface: 561.382  Hydrophilic surface: 116.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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MMs01910036
IBS-ZINC04981083