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MMsINC code: MMs01818881

Type: Neutral
Formula: C₁₈H₁₇ClN₆OS

SMILES:

Clc1cccc(NC(=O)CSc2nnc(n2CC=C)-c2nccnc2)c1C

InChI:

InChI=1/C18H17ClN6OS/c1-3-9-25-17(15-10-20-7-8-21-15)23-24-18(25)27-11-16(26)22-14-6-4-5-13(19)12(14)2/h3-8,10H,1,9,11H2,2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.892 kcal/mol

Physical Properties
Molecular Weight: 400.894 g/mol	logS: -5.02613	SlogP: 3.88012	Reactive groups: 0

Topological Properties
Globularity: 0.0141351	Sterimol/B1: 2.38107	Sterimol/B2: 2.71238	Sterimol/B3: 3.02502
Sterimol/B4: 7.26241	Sterimol/L: 20.9068

Surface and Volume Properties
Accessible surface: 646.862	Positive charged surface: 383.102	Negative charged surface: 263.76	Volume: 357
Hydrophobic surface: 472.81	Hydrophilic surface: 174.052

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: no related molecules available.