MMsINC Database Search


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MMsINC code: MMs01604473

Type: Neutral
Formula: C₁₇H₁₇N₃OS

SMILES:

s1c2CCC(Cc2cc1C(=O)Nc1[nH]c2c(n1)cccc2)C

InChI:

InChI=1/C17H17N3OS/c1-10-6-7-14-11(8-10)9-15(22-14)16(21)20-17-18-12-4-2-3-5-13(12)19-17/h2-5,9-10H,6-8H2,1H3,(H2,18,19,20,21)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2746 kcal/mol

Physical Properties
Molecular Weight: 311.409 g/mol	logS: -5.78701	SlogP: 4.00144	Reactive groups: 0

Topological Properties
Globularity: 0.00946789	Sterimol/B1: 2.78768	Sterimol/B2: 2.90891	Sterimol/B3: 3.1046
Sterimol/B4: 5.28709	Sterimol/L: 19.0537

Surface and Volume Properties
Accessible surface: 554.183	Positive charged surface: 340.272	Negative charged surface: 213.911	Volume: 294.625
Hydrophobic surface: 434.509	Hydrophilic surface: 119.674

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

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.