MMsINC Database Search


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MMsINC code: MMs01594370

Type: Neutral
Formula: C₁₇H₁₉N₃OS

SMILES:

s1c2CCC(Cc2cc1C(=O)N\N=C(/C)\c1ncccc1)C

InChI:

InChI=1/C17H19N3OS/c1-11-6-7-15-13(9-11)10-16(22-15)17(21)20-19-12(2)14-5-3-4-8-18-14/h3-5,8,10-11H,6-7,9H2,1-2H3,(H,20,21)/b19-12+/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1125 kcal/mol

Physical Properties
Molecular Weight: 313.425 g/mol	logS: -4.14979	SlogP: 3.42184	Reactive groups: 0

Topological Properties
Globularity: 0.0102407	Sterimol/B1: 2.77397	Sterimol/B2: 3.12418	Sterimol/B3: 3.35287
Sterimol/B4: 4.97484	Sterimol/L: 19.5873

Surface and Volume Properties
Accessible surface: 577.76	Positive charged surface: 373.239	Negative charged surface: 204.521	Volume: 305.75
Hydrophobic surface: 482.96	Hydrophilic surface: 94.8

Pharmacophoric Properties
Hydrogen bond donors: 1	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.