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PUBCHEM-ZINC06419509

 MMsINC code: MMs03720802
Type: Neutral
Formula: C15H22N4O4S
SMILES:   S1CC(=O)N(CCCCC(NC(=O)C)C(OC)=O)C1c1[nH]ccn1
InChI:   InChI=1/C15H22N4O4S/c1-10(20)18-11(15(22)23-2)5-3-4-8-19-12(21)9-24-14(19)13-16-6-7-17-13/h6-7,11,14H,3-5,8-9H2,1-2H3,(H,16,17)(H,18,20)/t11-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=59.2315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.431 g/mol  logS: -2.07592  SlogP: 0.9272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12884  Sterimol/B1: 2.09971  Sterimol/B2: 3.06455  Sterimol/B3: 5.76475
  Sterimol/B4: 8.26114  Sterimol/L: 15.2952 
 
 Surface and Volume Properties
  Accessible surface: 625.579  Positive charged surface: 445.251  Negative charged surface: 180.328  Volume: 325.125
  Hydrophobic surface: 419.315  Hydrophilic surface: 206.264
 
 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: no related molecules available.