MMsINC Database Search


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MMsINC code: MMs02234732

Type: Neutral
Formula: C₁₅H₂₁N₃O₄S

SMILES:

S(CCC(NC(OCc1ccccc1)=O)C(=O)NCC(=O)N)C

InChI:

InChI=1/C15H21N3O4S/c1-23-8-7-12(14(20)17-9-13(16)19)18-15(21)22-10-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H2,16,19)(H,17,20)(H,18,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4683 kcal/mol

Physical Properties
Molecular Weight: 339.416 g/mol	logS: -3.25261	SlogP: 0.9024	Reactive groups: 0

Topological Properties
Globularity: 0.0396536	Sterimol/B1: 2.48257	Sterimol/B2: 3.39869	Sterimol/B3: 3.47315
Sterimol/B4: 9.8732	Sterimol/L: 18.7681

Surface and Volume Properties
Accessible surface: 635.986	Positive charged surface: 389.775	Negative charged surface: 246.211	Volume: 317
Hydrophobic surface: 388.218	Hydrophilic surface: 247.768

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.