MMsINC Database Search


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MMsINC code: MMs01951014

Type: Neutral
Formula: C₁₈H₁₈ClN₃S

SMILES:

Clc1ccccc1CSc1nnc(n1CC)-c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6473 kcal/mol

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

Topological Properties
Globularity: 0.0397944	Sterimol/B1: 2.44129	Sterimol/B2: 3.26894	Sterimol/B3: 4.5978
Sterimol/B4: 6.91901	Sterimol/L: 18.0968

Surface and Volume Properties
Accessible surface: 585.676	Positive charged surface: 309.757	Negative charged surface: 275.919	Volume: 327.125
Hydrophobic surface: 505.13	Hydrophilic surface: 80.546

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.