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IBS-ZINC02423648

 MMsINC code: MMs01859335
Type: Neutral
Formula: C17H25N3O2S2
SMILES:   s1c2c(CC(OC2)(CC)C)c2c1nc(SCC)nc2NCC(O)C
InChI:   InChI=1/C17H25N3O2S2/c1-5-17(4)7-11-12(9-22-17)24-15-13(11)14(18-8-10(3)21)19-16(20-15)23-6-2/h10,21H,5-9H2,1-4H3,(H,18,19,20)/t10-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=64.5633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.538 g/mol  logS: -6.04459  SlogP: 4.10377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454473  Sterimol/B1: 2.98551  Sterimol/B2: 3.47246  Sterimol/B3: 4.39857
  Sterimol/B4: 8.82529  Sterimol/L: 17.2118 
 
 Surface and Volume Properties
  Accessible surface: 630.897  Positive charged surface: 424.545  Negative charged surface: 201.158  Volume: 346.25
  Hydrophobic surface: 412.391  Hydrophilic surface: 218.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.