MMsINC Database Search


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MMsINC code: MMs00805134

Type: Neutral
Formula: C₁₆H₁₅N₃O₃S

SMILES:

S=C(NC(=O)c1cc2OCCOc2cc1)NCc1cccnc1

InChI:

InChI=1/C16H15N3O3S/c20-15(12-3-4-13-14(8-12)22-7-6-21-13)19-16(23)18-10-11-2-1-5-17-9-11/h1-5,8-9H,6-7,10H2,(H2,18,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4659 kcal/mol

Physical Properties
Molecular Weight: 329.38 g/mol	logS: -3.75386	SlogP: 1.9237	Reactive groups: 0

Topological Properties
Globularity: 0.0265474	Sterimol/B1: 2.5126	Sterimol/B2: 3.17912	Sterimol/B3: 4.72557
Sterimol/B4: 6.29008	Sterimol/L: 18.7132

Surface and Volume Properties
Accessible surface: 568.274	Positive charged surface: 376.193	Negative charged surface: 192.081	Volume: 295.375
Hydrophobic surface: 415.584	Hydrophilic surface: 152.69

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.