MMsINC Database Search


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MMsINC code: MMs01318134

Type: Neutral
Formula: C₁₉H₁₅ClN₄O₂S

SMILES:

Clc1ccc(cc1)C=1NN(C(=O)CSc2ncccn2)C(C=1)c1occc1

InChI:

InChI=1/C19H15ClN4O2S/c20-14-6-4-13(5-7-14)15-11-16(17-3-1-10-26-17)24(23-15)18(25)12-27-19-21-8-2-9-22-19/h1-11,16,23H,12H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2266 kcal/mol

Physical Properties
Molecular Weight: 398.874 g/mol	logS: -6.41662	SlogP: 4.0398	Reactive groups: 0

Topological Properties
Globularity: 0.0517037	Sterimol/B1: 2.51012	Sterimol/B2: 3.46567	Sterimol/B3: 4.40384
Sterimol/B4: 12.3687	Sterimol/L: 17.0208

Surface and Volume Properties
Accessible surface: 659.143	Positive charged surface: 341.683	Negative charged surface: 317.46	Volume: 352.5
Hydrophobic surface: 540.826	Hydrophilic surface: 118.317

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.