MMsINC Database Search


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MMsINC code: MMs01954205

Type: Neutral
Formula: C₁₈H₁₈ClN₃S

SMILES:

Clc1ccccc1-c1nnc(SCc2cc(ccc2)C)n1CC

InChI:

InChI=1/C18H18ClN3S/c1-3-22-17(15-9-4-5-10-16(15)19)20-21-18(22)23-12-14-8-6-7-13(2)11-14/h4-11H,3,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7141 kcal/mol

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

Topological Properties
Globularity: 0.0724667	Sterimol/B1: 2.482	Sterimol/B2: 4.04916	Sterimol/B3: 4.64639
Sterimol/B4: 6.19451	Sterimol/L: 18.122

Surface and Volume Properties
Accessible surface: 595.467	Positive charged surface: 315.912	Negative charged surface: 279.556	Volume: 326.75
Hydrophobic surface: 511.119	Hydrophilic surface: 84.348

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

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Ions/Tautomers related molecules: no related molecules available.