MMsINC Database Search


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MMsINC code: MMs01951272

Type: Neutral
Formula: C₁₈H₁₈ClN₃S

SMILES:

Clc1cc(ccc1)-c1nnc(SCc2cc(ccc2)C)n1CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4411 kcal/mol

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

Topological Properties
Globularity: 0.0549702	Sterimol/B1: 2.36978	Sterimol/B2: 3.95532	Sterimol/B3: 3.98925
Sterimol/B4: 6.80829	Sterimol/L: 18.1255

Surface and Volume Properties
Accessible surface: 602.017	Positive charged surface: 316.069	Negative charged surface: 285.948	Volume: 324.5
Hydrophobic surface: 516.012	Hydrophilic surface: 86.005

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.