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IFLAB-ZINC04851694

 MMsINC code: MMs02065382
Type: Neutral
Formula: C16H21N5O2S2
SMILES:   s1ccnc1NC(=O)CSC1=NC(=O)N(C2=C1CCC2)CCN(C)C
InChI:   InChI=1/C16H21N5O2S2/c1-20(2)7-8-21-12-5-3-4-11(12)14(19-16(21)23)25-10-13(22)18-15-17-6-9-24-15/h6,9H,3-5,7-8,10H2,1-2H3,(H,17,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.509 g/mol  logS: -3.39698  SlogP: 2.6485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308663  Sterimol/B1: 2.06019  Sterimol/B2: 3.27641  Sterimol/B3: 4.52552
  Sterimol/B4: 7.587  Sterimol/L: 20.1054 
 
 Surface and Volume Properties
  Accessible surface: 637.437  Positive charged surface: 451.64  Negative charged surface: 185.797  Volume: 341
  Hydrophobic surface: 478.104  Hydrophilic surface: 159.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02065383
IFLAB-ZINC04851694