MMsINC Database Search


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MMsINC code: MMs00247118

Type: Neutral
Formula: C₁₈H₁₈ClN₅OS

SMILES:

Clc1cc(NC(=O)CSc2nnc(n2CCC)-c2ncccc2)ccc1

InChI:

InChI=1/C18H18ClN5OS/c1-2-10-24-17(15-8-3-4-9-20-15)22-23-18(24)26-12-16(25)21-14-7-5-6-13(19)11-14/h3-9,11H,2,10,12H2,1H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1595 kcal/mol

Physical Properties
Molecular Weight: 387.895 g/mol	logS: -6.15655	SlogP: 4.4007	Reactive groups: 0

Topological Properties
Globularity: 0.0132634	Sterimol/B1: 2.10887	Sterimol/B2: 2.55588	Sterimol/B3: 3.16611
Sterimol/B4: 8.25717	Sterimol/L: 20.9285

Surface and Volume Properties
Accessible surface: 652.841	Positive charged surface: 362.579	Negative charged surface: 290.262	Volume: 352.75
Hydrophobic surface: 517.322	Hydrophilic surface: 135.519

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.