MMsINC Database Search


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MMsINC code: MMs01596931

Type: Neutral
Formula: C₁₈H₁₈ClN₃S

SMILES:

Clc1ccccc1C(Sc1nnc(n1C)-c1ccccc1C)C

InChI:

InChI=1/C18H18ClN3S/c1-12-8-4-5-9-14(12)17-20-21-18(22(17)3)23-13(2)15-10-6-7-11-16(15)19/h4-11,13H,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8086 kcal/mol

Physical Properties
Molecular Weight: 343.882 g/mol	logS: -7.48951	SlogP: 5.75192	Reactive groups: 0

Topological Properties
Globularity: 0.0436059	Sterimol/B1: 2.23843	Sterimol/B2: 2.43937	Sterimol/B3: 4.93589
Sterimol/B4: 6.44589	Sterimol/L: 18.1818

Surface and Volume Properties
Accessible surface: 583.708	Positive charged surface: 311.885	Negative charged surface: 271.823	Volume: 324.625
Hydrophobic surface: 516.517	Hydrophilic surface: 67.191

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.