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ENAMINE-ZINC06566406

 MMsINC code: MMs01675444
Type: Neutral
Formula: C17H28N4O4S2
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(NC(=O)C(NC(=O)N)CCSC)ccc1C
InChI:   InChI=1/C17H28N4O4S2/c1-5-21(6-2)27(24,25)15-11-13(8-7-12(15)3)19-16(22)14(9-10-26-4)20-17(18)23/h7-8,11,14H,5-6,9-10H2,1-4H3,(H,19,22)(H3,18,20,23)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.567 g/mol  logS: -3.62885  SlogP: 1.75402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781793  Sterimol/B1: 2.534  Sterimol/B2: 4.11561  Sterimol/B3: 5.58616
  Sterimol/B4: 7.55877  Sterimol/L: 15.9585 
 
 Surface and Volume Properties
  Accessible surface: 682.771  Positive charged surface: 437.144  Negative charged surface: 245.627  Volume: 382.75
  Hydrophobic surface: 418.795  Hydrophilic surface: 263.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.