MMsINC Database Search


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MMsINC code: MMs00856708

Type: Neutral
Formula: C₁₈H₁₉ClN₄S

SMILES:

Clc1ccc(cc1)CSc1nnc(n1CC(C)C)-c1ccncc1

InChI:

InChI=1/C18H19ClN4S/c1-13(2)11-23-17(15-7-9-20-10-8-15)21-22-18(23)24-12-14-3-5-16(19)6-4-14/h3-10,13H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9001 kcal/mol

Physical Properties
Molecular Weight: 358.897 g/mol	logS: -6.16099	SlogP: 5.4746	Reactive groups: 0

Topological Properties
Globularity: 0.0533302	Sterimol/B1: 2.60529	Sterimol/B2: 3.3151	Sterimol/B3: 4.51329
Sterimol/B4: 7.1051	Sterimol/L: 18.563

Surface and Volume Properties
Accessible surface: 606.27	Positive charged surface: 348.31	Negative charged surface: 257.959	Volume: 335.5
Hydrophobic surface: 495.212	Hydrophilic surface: 111.058

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.