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IBS-ZINC03985165

 MMsINC code: MMs01873346
Type: Neutral
Formula: C20H24N4O3S
SMILES:   S=C1NC(=O)C(C2NCCc3c2[nH]c2c3cc(OC)cc2)C(=O)N1CCCC
InChI:   InChI=1/C20H24N4O3S/c1-3-4-9-24-19(26)15(18(25)23-20(24)28)17-16-12(7-8-21-17)13-10-11(27-2)5-6-14(13)22-16/h5-6,10,15,17,21-22H,3-4,7-9H2,1-2H3,(H,23,25,28)/t15-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.503 g/mol  logS: -4.68767  SlogP: 2.11837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503962  Sterimol/B1: 3.04634  Sterimol/B2: 3.90275  Sterimol/B3: 4.79366
  Sterimol/B4: 5.90161  Sterimol/L: 19.9713 
 
 Surface and Volume Properties
  Accessible surface: 639.076  Positive charged surface: 438.942  Negative charged surface: 195.647  Volume: 368.375
  Hydrophobic surface: 443.704  Hydrophilic surface: 195.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules


MMs01873347
IBS-ZINC03985165