MMsINC Database Search


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MMsINC code: MMs01995423

Type: Neutral
Formula: C₁₂H₁₇N₃O₂S

SMILES:

S=C(Nc1ccc(cc1)C(O)=O)NCCN(C)C

InChI:

InChI=1/C12H17N3O2S/c1-15(2)8-7-13-12(18)14-10-5-3-9(4-6-10)11(16)17/h3-6H,7-8H2,1-2H3,(H,16,17)(H2,13,14,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5113 kcal/mol

Physical Properties
Molecular Weight: 267.353 g/mol	logS: -2.51212	SlogP: 1.2328	Reactive groups: 0

Topological Properties
Globularity: 0.0357449	Sterimol/B1: 2.56457	Sterimol/B2: 3.53239	Sterimol/B3: 3.99043
Sterimol/B4: 4.10851	Sterimol/L: 17.3197

Surface and Volume Properties
Accessible surface: 515.038	Positive charged surface: 359.126	Negative charged surface: 155.912	Volume: 253.5
Hydrophobic surface: 323.39	Hydrophilic surface: 191.648

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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: no related molecules available.