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COMGENEX-ZINC06722826

 MMsINC code: MMs01193487
Type: Neutral
Formula: C21H30N4O3S
SMILES:   s1cccc1C(=O)N(Cc1cc(NC(=O)NC(C)C)ccc1N(C)C)CCOC
InChI:   InChI=1/C21H30N4O3S/c1-15(2)22-21(27)23-17-8-9-18(24(3)4)16(13-17)14-25(10-11-28-5)20(26)19-7-6-12-29-19/h6-9,12-13,15H,10-11,14H2,1-5H3,(H2,22,23,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=199.446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.562 g/mol  logS: -3.76737  SlogP: 3.8992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110688  Sterimol/B1: 4.48236  Sterimol/B2: 4.76902  Sterimol/B3: 5.60054
  Sterimol/B4: 5.77389  Sterimol/L: 17.814 
 
 Surface and Volume Properties
  Accessible surface: 690.168  Positive charged surface: 518.031  Negative charged surface: 172.138  Volume: 407.5
  Hydrophobic surface: 569.872  Hydrophilic surface: 120.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.