MMsINC Database Search


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MMsINC code: MMs01828021

Type: Neutral
Formula: C₁₇H₂₇N₃O₂S

SMILES:

S=C(Nc1ccccc1)NNC(=O)C(CC(O)C)CCC(C)C

InChI:

InChI=1/C17H27N3O2S/c1-12(2)9-10-14(11-13(3)21)16(22)19-20-17(23)18-15-7-5-4-6-8-15/h4-8,12-14,21H,9-11H2,1-3H3,(H,19,22)(H2,18,20,23)/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9564 kcal/mol

Physical Properties
Molecular Weight: 337.488 g/mol	logS: -5.21876	SlogP: 2.8275	Reactive groups: 0

Topological Properties
Globularity: 0.0699304	Sterimol/B1: 2.36153	Sterimol/B2: 3.68962	Sterimol/B3: 4.89297
Sterimol/B4: 8.10126	Sterimol/L: 18.0716

Surface and Volume Properties
Accessible surface: 643.475	Positive charged surface: 401.012	Negative charged surface: 242.463	Volume: 337.75
Hydrophobic surface: 416.696	Hydrophilic surface: 226.779

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.