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IFLAB-ZINC04941764

 MMsINC code: MMs02068917
Type: Neutral
Formula: C17H20ClN5O2S
SMILES:   Clc1ccc(-n2nc3c(CSC3)c2NC(=O)C(=O)NCCN(C)C)cc1
InChI:   InChI=1/C17H20ClN5O2S/c1-22(2)8-7-19-16(24)17(25)20-15-13-9-26-10-14(13)21-23(15)12-5-3-11(18)4-6-12/h3-6H,7-10H2,1-2H3,(H,19,24)(H,20,25)

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Potential Energy
Epot(MMFF94)=136.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.899 g/mol  logS: -4.09765  SlogP: 2.4216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356449  Sterimol/B1: 3.16543  Sterimol/B2: 3.27473  Sterimol/B3: 6.57932
  Sterimol/B4: 7.88505  Sterimol/L: 16.9158 
 
 Surface and Volume Properties
  Accessible surface: 661.035  Positive charged surface: 408.071  Negative charged surface: 252.964  Volume: 351.125
  Hydrophobic surface: 501.331  Hydrophilic surface: 159.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02068918
IFLAB-ZINC04941764