MMsINC Database Search


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MMsINC code: MMs01190272

Type: Neutral
Formula: C₁₈H₁₈ClN₃O₂S

SMILES:

Clc1ccccc1C1SCC(=O)N1C(C(=O)NCc1cccnc1)C

InChI:

InChI=1/C18H18ClN3O2S/c1-12(17(24)21-10-13-5-4-8-20-9-13)22-16(23)11-25-18(22)14-6-2-3-7-15(14)19/h2-9,12,18H,10-11H2,1H3,(H,21,24)/t12-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9396 kcal/mol

Physical Properties
Molecular Weight: 375.88 g/mol	logS: -4.1903	SlogP: 3.3758	Reactive groups: 0

Topological Properties
Globularity: 0.101509	Sterimol/B1: 2.39285	Sterimol/B2: 4.78608	Sterimol/B3: 5.47424
Sterimol/B4: 6.45435	Sterimol/L: 16.3476

Surface and Volume Properties
Accessible surface: 605.281	Positive charged surface: 340.706	Negative charged surface: 264.575	Volume: 340.875
Hydrophobic surface: 468.292	Hydrophilic surface: 136.989

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.