MMsINC Database Search


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MMsINC code: MMs03302169

Type: Neutral
Formula: C₁₈H₂₃N₃S

SMILES:

S(Cc1ccc(cc1)C)c1nc(N(C)C)c2CCCCc2n1

InChI:

InChI=1/C18H23N3S/c1-13-8-10-14(11-9-13)12-22-18-19-16-7-5-4-6-15(16)17(20-18)21(2)3/h8-11H,4-7,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9958 kcal/mol

Physical Properties
Molecular Weight: 313.469 g/mol	logS: -5.48018	SlogP: 4.28846	Reactive groups: 0

Topological Properties
Globularity: 0.0607062	Sterimol/B1: 3.61488	Sterimol/B2: 3.62487	Sterimol/B3: 4.25997
Sterimol/B4: 5.9504	Sterimol/L: 17.6797

Surface and Volume Properties
Accessible surface: 586.238	Positive charged surface: 418.994	Negative charged surface: 167.245	Volume: 321.375
Hydrophobic surface: 525.874	Hydrophilic surface: 60.364

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.