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PUBCHEM-ZINC02934219

MMsINC code: MMs02962323

Type: Neutral
Formula: C19H25ClN4OS
SMILES:   Clc1cc(NC(=S)N(C(C)c2cccnc2)CCN(C)C)ccc1OC
InChI:   InChI=1/C19H25ClN4OS/c1-14(15-6-5-9-21-13-15)24(11-10-23(2)3)19(26)22-16-7-8-18(25-4)17(20)12-16/h5-9,12-14H,10-11H2,1-4H3,(H,22,26)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=149.436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.955 g/mol  logS: -4.29531  SlogP: 4.1607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137553  Sterimol/B1: 2.38961  Sterimol/B2: 5.77372  Sterimol/B3: 6.34327
  Sterimol/B4: 6.90121  Sterimol/L: 16.079 
 
 Surface and Volume Properties
  Accessible surface: 643.494  Positive charged surface: 443.859  Negative charged surface: 199.636  Volume: 374.875
  Hydrophobic surface: 563.404  Hydrophilic surface: 80.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02962324
PUBCHEM-ZINC02934219