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MMsINC code: MMs01161243

Type: Neutral
Formula: C₁₇H₂₃N₃O₂S

SMILES:

s1c2n(C\C=C/C)c(cc2cc1)C(=O)NCCN1CCOCC1

InChI:

InChI=1/C17H23N3O2S/c1-2-3-6-20-15(13-14-4-12-23-17(14)20)16(21)18-5-7-19-8-10-22-11-9-19/h2-4,12-13H,5-11H2,1H3,(H,18,21)/b3-2-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5327 kcal/mol

Physical Properties
Molecular Weight: 333.456 g/mol	logS: -3.30209	SlogP: 2.6073	Reactive groups: 0

Topological Properties
Globularity: 0.0416014	Sterimol/B1: 2.06785	Sterimol/B2: 3.4272	Sterimol/B3: 3.72873
Sterimol/B4: 8.68638	Sterimol/L: 17.0353

Surface and Volume Properties
Accessible surface: 607.801	Positive charged surface: 412.117	Negative charged surface: 189.473	Volume: 327.5
Hydrophobic surface: 521.42	Hydrophilic surface: 86.381

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

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Ions/Tautomers related molecules

MMs01161244
COMGENEX-ZINC04793948