MMsINC Database Search


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MMsINC code: MMs01908751

Type: Neutral
Formula: C₁₈H₁₈N₄O₃S

SMILES:

S(CC(=O)N\N=C(\C)/c1cc(OC)c(O)cc1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H18N4O3S/c1-11(12-7-8-15(23)16(9-12)25-2)21-22-17(24)10-26-18-19-13-5-3-4-6-14(13)20-18/h3-9,23H,10H2,1-2H3,(H,19,20)(H,22,24)/b21-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.755 kcal/mol

Physical Properties
Molecular Weight: 370.433 g/mol	logS: -5.60202	SlogP: 2.9096	Reactive groups: 0

Topological Properties
Globularity: 0.00400115	Sterimol/B1: 2.10268	Sterimol/B2: 2.39495	Sterimol/B3: 2.51299
Sterimol/B4: 8.13913	Sterimol/L: 21.4355

Surface and Volume Properties
Accessible surface: 655.308	Positive charged surface: 407.725	Negative charged surface: 247.583	Volume: 336.25
Hydrophobic surface: 451.464	Hydrophilic surface: 203.844

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.