MMsINC Database Search


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MMsINC code: MMs00278340

Type: Neutral
Formula: C₁₈H₁₉N₃O₃S

SMILES:

S1(=O)(=O)N=C(NCCCNC(=O)c2ccccc2C)c2c1cccc2

InChI:

InChI=1/C18H19N3O3S/c1-13-7-2-3-8-14(13)18(22)20-12-6-11-19-17-15-9-4-5-10-16(15)25(23,24)21-17/h2-5,7-10H,6,11-12H2,1H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0525 kcal/mol

Physical Properties
Molecular Weight: 357.434 g/mol	logS: -4.64339	SlogP: 1.85362	Reactive groups: 0

Topological Properties
Globularity: 0.0083149	Sterimol/B1: 2.73631	Sterimol/B2: 2.85157	Sterimol/B3: 3.27878
Sterimol/B4: 6.81928	Sterimol/L: 19.6154

Surface and Volume Properties
Accessible surface: 622.1	Positive charged surface: 347.83	Negative charged surface: 274.27	Volume: 325.875
Hydrophobic surface: 476.047	Hydrophilic surface: 146.053

Pharmacophoric Properties
Hydrogen bond donors: 2	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.