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PUBCHEM-ZINC05857432

 MMsINC code: MMs03420460
Type: Neutral
Formula: C16H22N4O3S3
SMILES:   s1cc(nc1-c1nc(sc1)CCN)C(=O)NC(CCSC)C(OCC)=O
InChI:   InChI=1/C16H22N4O3S3/c1-3-23-16(22)10(5-7-24-2)19-14(21)11-8-26-15(20-11)12-9-25-13(18-12)4-6-17/h8-10H,3-7,17H2,1-2H3,(H,19,21)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=59.3692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.575 g/mol  logS: -3.56489  SlogP: 2.18237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636854  Sterimol/B1: 2.45562  Sterimol/B2: 3.02676  Sterimol/B3: 6.16363
  Sterimol/B4: 10.5034  Sterimol/L: 19.9885 
 
 Surface and Volume Properties
  Accessible surface: 730.172  Positive charged surface: 436.974  Negative charged surface: 293.198  Volume: 370.25
  Hydrophobic surface: 510.886  Hydrophilic surface: 219.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03420461
PUBCHEM-ZINC05857432